2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate

C13H20O2 — CID 144560855

IUPAC2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C1=CCCC=C1
InChIInChI=1S/C13H20O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h6,8-10H,5,7H2,1-4H3
InChIKeyUZIDSADFMRFKQD-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate

2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate (PubChem CID 144560855) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate
PubChem CID144560855
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C1=CCCC=C1
InChIInChI=1S/C13H20O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h6,8-10H,5,7H2,1-4H3
InChIKeyUZIDSADFMRFKQD-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate (CID 144560855) is 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate is CC(C)C(=O)OC(C)(C)C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate?
The InChIKey is UZIDSADFMRFKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h6,8-10H,5,7H2,1-4H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate?
2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate is sourced from PubChem (CID 144560855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).